ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide

C27H25N3O8S — CID 161425003

IUPACethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide
SMILESCCOC(=O)C(=O)NNC(=O)c1cc2cc(Oc3ccc(C)cc3)cc(OCc3ccccc3)c2[nH]1.O=S=O
InChIInChI=1S/C27H25N3O6.O2S/c1-3-34-27(33)26(32)30-29-25(31)22-14-19-13-21(36-20-11-9-17(2)10-12-20)15-23(24(19)28-22)35-16-18-7-5-4-6-8-18;1-3-2/h4-15,28H,3,16H2,1-2H3,(H,29,31)(H,30,32);
InChIKeyVXFXPXCIRNIVJH-UHFFFAOYSA-N
MW551.58 g/mol
LogP3.50
Rot. Bonds7

About ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide

ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide (PubChem CID 161425003) has the molecular formula C27H25N3O8S and a molecular weight of 551.58 g/mol. Its IUPAC name is ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide.

Molecular Properties

Compound Nameethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide
PubChem CID161425003
Molecular FormulaC27H25N3O8S
Molecular Weight551.58 g/mol
Exact Mass551.14
IUPAC Nameethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide
SMILESCCOC(=O)C(=O)NNC(=O)c1cc2cc(Oc3ccc(C)cc3)cc(OCc3ccccc3)c2[nH]1.O=S=O
InChIInChI=1S/C27H25N3O6.O2S/c1-3-34-27(33)26(32)30-29-25(31)22-14-19-13-21(36-20-11-9-17(2)10-12-20)15-23(24(19)28-22)35-16-18-7-5-4-6-8-18;1-3-2/h4-15,28H,3,16H2,1-2H3,(H,29,31)(H,30,32);
InChIKeyVXFXPXCIRNIVJH-UHFFFAOYSA-N
XLogP3.50
TPSA152.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.58
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide with MolForge

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Related Compounds

2-[2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid
CID 90002127
ethyl 5-(4-methylphenoxy)-7-propan-2-yloxy-1H-indole-2-carboxylate;sulfur dioxide
CID 157325314
7-[(6-chloro-2-pyridinyl)methoxy]-5-(4-methylphenoxy)-1H-indole-2-carboxylic acid
CID 58237004
5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbothioamide
CID 86652857
[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indol-2-yl]-1,3-thiazol-5-yl]methanol
CID 58237081
5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indole-2-carboxylic acid;sulfur dioxide
CID 123940236
ethyl 2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indol-2-yl]-1,3-thiazole-5-carboxylate
CID 66897604
1-methyl-4-(2-phenylmethoxyphenoxy)benzene
CID 12993342
ethyl 4-[5-(4-methylphenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate
CID 162742859
methyl 7-ethoxy-5-[(6-methylsulfanyl-3-pyridinyl)oxy]-1H-indole-2-carboxylate
CID 143876557
(4-methylphenyl)-[4-(4-phenylmethoxyphenoxy)phenyl]methanone
CID 58133171
7-hydroxy-5-[(6-methyl-3-pyridinyl)oxy]-1H-indole-2-carboxylic acid
CID 58237078

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide?
The IUPAC name of ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide (CID 161425003) is ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide.
What is the SMILES notation for ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide?
The canonical SMILES for ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide is CCOC(=O)C(=O)NNC(=O)c1cc2cc(Oc3ccc(C)cc3)cc(OCc3ccccc3)c2[nH]1.O=S=O.
What is the InChIKey of ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide?
The InChIKey is VXFXPXCIRNIVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6.O2S/c1-3-34-27(33)26(32)30-29-25(31)22-14-19-13-21(36-20-11-9-17(2)10-12-20)15-23(24(19)28-22)35-16-18-7-5-4-6-8-18;1-3-2/h4-15,28H,3,16H2,1-2H3,(H,29,31)(H,30,32);.
What are the key properties of ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide?
ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide has a molecular weight of 551.58 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide is sourced from PubChem (CID 161425003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).